methoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

C23H21NO4S — CID 54352560

IUPACmethoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCOCOC(=O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C23H21NO4S/c1-15-20(10-16-4-7-18(8-5-16)29(3)26)19-9-6-17(13-24)11-22(19)21(15)12-23(25)28-14-27-2/h4-11H,12,14H2,1-3H3
InChIKeyUGUPBYIPDHOQBW-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.16
Rot. Bonds6

About methoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

methoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 54352560) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is methoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Namemethoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
PubChem CID54352560
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Namemethoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCOCOC(=O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C23H21NO4S/c1-15-20(10-16-4-7-18(8-5-16)29(3)26)19-9-6-17(13-24)11-22(19)21(15)12-23(25)28-14-27-2/h4-11H,12,14H2,1-3H3
InChIKeyUGUPBYIPDHOQBW-UHFFFAOYSA-N
XLogP4.16
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

calcium;2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;hydride
CID 173461765
2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 54424091
sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
CID 173001656
4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 162198012
2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide
CID 98215956
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene;propane
CID 144634993
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid
CID 175012912
[2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 123676309
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 73333397
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium
CID 58608041
N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide
CID 59810610
4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 73333810

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of methoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 54352560) is methoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for methoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for methoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is COCOC(=O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(C#N)cc21.
What is the InChIKey of methoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is UGUPBYIPDHOQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-15-20(10-16-4-7-18(8-5-16)29(3)26)19-9-6-17(13-24)11-22(19)21(15)12-23(25)28-14-27-2/h4-11H,12,14H2,1-3H3.
What are the key properties of methoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
methoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 407.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 2-[6-cyano-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 54352560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).